Information card for entry 4118994

Structure parameters

• Formula: C39 H31 B O
• Calculated formula: C39 H31 B O
• Title of publication: 1-Heteroaromatic-Substituted Tetraphenylboroles: π-π Interactions Between Aromatic and Antiaromatic Rings Through a B-C Bond
• Authors of publication: Holger Braunschweig; Alexander Damme; J. Oscar C. Jimenez-Halla; Christian Hörl; Ivo Krummenacher; Thomas Kupfer; Lisa Mailänder; Krzysztof Radacki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20169 - 20177
• a: 5.8245 ± 0.0008 Å
• b: 11.9115 ± 0.0019 Å
• c: 20.946 ± 0.003 Å
• α: 86.191 ± 0.005°
• β: 83.922 ± 0.006°
• γ: 83.466 ± 0.005°
• Cell volume: 1433.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.176
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No